Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors. - Anne Mai Wassermann; Hanna Geppert; Jürgen Bajorath (J. Chem. Inf. Model., 2009)

Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects. - Anne Mai Wassermann; Hanna Geppert; Jürgen Bajorath (J. Chem. Inf. Model., 2009)

Application of Information - Theoretic Concepts in Chemoinformatics. - Martin Vogt 001; Anne Mai Wassermann; Jürgen Bajorath (Inf., 2010)

SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets. - Eugen Lounkine; Mathias Wawer; Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2010)

Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets. - Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2010)

Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis. - Anne Mai Wassermann; Britta Nisius; Martin Vogt 001; Jürgen Bajorath (J. Chem. Inf. Model., 2010)

Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions. - Dilyana Dimova; Mathias Wawer; Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications. - Peter Ripphausen; Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

A Data Mining Method To Facilitate SAR Transfer. - Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

Correction to Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis. - Anne Mai Wassermann; Britta Nisius; Martin Vogt 001; Jürgen Bajorath (J. Chem. Inf. Model., 2011)

Potency-directed similarity searching using support vector machines. - Kathrin Heikamp; Anne Mai Wassermann; Jürgen Bajorath (J. Cheminformatics, 2012)

A computational method to facilitate structure-activity relationship transfer. - Anne Mai Wassermann; Jürgen Bajorath (J. Cheminformatics, 2012)

Graph Mining for SAR Transfer Series. - Disha Gupta-Ostermann; Mathias Wawer; Anne Mai Wassermann; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

SAR Matrices: Automated Extraction of Information-Rich SAR Tables from Large Compound Data Sets. - Anne Mai Wassermann; Peter Haebel; Nils Weskamp; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Systematic Assessment of Compound Series with SAR Transfer Potential. - Bijun Zhang; Anne Mai Wassermann; Martin Vogt 001; Jürgen Bajorath (J. Chem. Inf. Model., 2012)

Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive Molecules. - Anne Mai Wassermann; Eugen Lounkine; Meir Glick (J. Chem. Inf. Model., 2013)

Entourage: Visualizing Relationships between Biological Pathways using Contextual Subsets. - Alexander Lex; Christian Partl; Denis Kalkofen; Marc Streit; Samuel Gratzl; Anne Mai Wassermann; Dieter Schmalstieg; Hanspeter Pfister (IEEE Trans. Vis. Comput. Graph., 2013)

Structure-activity relationship analysis on the basis of matched molecular pairs. - Anne Mai Wassermann (J. Cheminformatics, 2014)

ConTour: Data-Driven Exploration of Multi-Relational Datasets for Drug Discovery. - Christian Partl; Alexander Lex; Marc Streit; Hendrik Strobelt; Anne Mai Wassermann; Hanspeter Pfister; Dieter Schmalstieg (IEEE Trans. Vis. Comput. Graph., 2014)

Experimental Design Strategy: Weak Reinforcement Leads to Increased Hit Rates and Enhanced Chemical Diversity. - Mateusz Maciejewski; Anne Mai Wassermann; Meir Glick; Eugen Lounkine (J. Chem. Inf. Model., 2015)

Pathfinder: Visual Analysis of Paths in Graphs. - Christian Partl; Samuel Gratzl; Marc Streit; Anne Mai Wassermann; Hanspeter Pfister; Dieter Schmalstieg; Alexander Lex (Comput. Graph. Forum, 2016)

Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository. - Kazi Yasin Helal; Mateusz Maciejewski; Elisabet Gregori-Puigjané; Meir Glick; Anne Mai Wassermann (J. Chem. Inf. Model., 2016)

PepSeA: Peptide Sequence Alignment and Visualization Tools to Enable Lead Optimization. - Javier L. Baylon; Oleg Ursu; Anja Muzdalo; Anne Mai Wassermann; Gregory L. Adams; Martin Spale; Petr Mejzlík; Anna Gromek; Viktor Pisarenko; Dzianis Hancharyk; Esteban Jenkins; David Bednar; et al. (J. Chem. Inf. Model., 2022)